6-(3,4-Dimethoxyphenyl)-3-(thiophen-3-yl)isothiazolo[4,3-b]pyridine

ID: ALA4579614

PubChem CID: 90466337

Max Phase: Preclinical

Molecular Formula: C18H14N2O2S2

Molecular Weight: 354.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3c(-c4ccsc4)snc3c2)cc1OC

Standard InChI:  InChI=1S/C18H14N2O2S2/c1-21-15-4-3-11(8-16(15)22-2)13-7-14-17(19-9-13)18(24-20-14)12-5-6-23-10-12/h3-10H,1-2H3

Standard InChI Key:  ZFMHTDKHSBIAEB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.6093   -3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7442   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4558   -5.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4519   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8985   -2.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3173   -1.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8983   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1600   -4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1711   -4.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9517   -5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4313   -4.4335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.9404   -3.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2142   -5.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7404   -6.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2288   -7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0049   -6.9440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9975   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4579614

   6-(3,4-Dimethoxyphenyl)-3-thiophen-3-yl-[1,2]thiazolo[4,3-b]pyridine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 354.46

Molecular Weight (Monoisotopic): 354.0497

AlogP: 5.10

#Rotatable Bonds: 4

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -1.27

References

1. Wouters R, Pu SY, Froeyen M, Lescrinier E, Einav S, Herdewijn P, De Jonghe S..  (2019)  Cyclin G-associated kinase (GAK) affinity and antiviral activity studies of a series of 3-C-substituted isothiazolo[4,3-b]pyridines.,  163  [PMID:30529544] [10.1016/j.ejmech.2018.11.065]

Source

Source(1):

• Scientific Literature